N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine

C12H27ClN2 — CID 106353902

IUPACN-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC(CCCl)C(C)C
InChIInChI=1S/C12H27ClN2/c1-5-15(6-2)10-9-14-12(7-8-13)11(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyRDVXMVIVHKWHKF-UHFFFAOYSA-N
MW234.81 g/mol
LogP2.57
Rot. Bonds9

About N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine

N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 106353902) has the molecular formula C12H27ClN2 and a molecular weight of 234.81 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID106353902
Molecular FormulaC12H27ClN2
Molecular Weight234.81 g/mol
Exact Mass234.19
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC(CCCl)C(C)C
InChIInChI=1S/C12H27ClN2/c1-5-15(6-2)10-9-14-12(7-8-13)11(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyRDVXMVIVHKWHKF-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.81
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(diethylamino)ethyl]-3-methylbutane-1,2-diamine
CID 65385472
2-N,4-N-bis[2-(diethylamino)ethyl]pentane-2,4-diamine
CID 5239027
4-N-[2-(diethylamino)ethyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43199211
N'-ethyl-N-(1-methoxy-3-methylbutan-2-yl)-N'-propylethane-1,2-diamine
CID 115726254
1-chloro-4-methyl-N-(2-methylsulfonylethyl)pentan-3-amine
CID 106353740
N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-1-chloro-4-methylpentan-3-amine
CID 106353840
N,N,N'-triethyl-N'-[2-(3-methylbutan-2-ylamino)ethyl]propane-1,3-diamine
CID 102997904
2-N-[2-(diethylamino)ethyl]-3-ethylpentane-1,2-diamine
CID 65382937
1-N,1-N-diethyl-4-methyl-3-N-propylheptane-1,3-diamine
CID 107896692
2-[2-(diethylamino)ethylamino]-N'-hydroxypropanimidamide
CID 77026359
N',N'-diethyl-N-[(2R)-1-methoxypropan-2-yl]ethane-1,2-diamine
CID 28571173
N-(3-chloropropyl)-2-methylpentan-3-amine
CID 88742060

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine (CID 106353902) is N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC(CCCl)C(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is RDVXMVIVHKWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27ClN2/c1-5-15(6-2)10-9-14-12(7-8-13)11(3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine?
N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 234.81 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-3-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 106353902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).